GENERAL INFO

Title: 000292392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -800.563966373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9833 0.3532 0.2038 2.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9881 -112.9752 -115.6517 -6.0176 -3.6812 2.5272

JOB |

Energies

Energy Value Units
SCF Done: -800.563955987 Eh
Zero-point correction 0.236520 Eh
Thermal correction to Energy 0.252474 Eh
Thermal correction to Enthalpy 0.253418 Eh
Thermal correction to Gibbs Free Energy 0.191126 Eh
Sum of electronic and zero-point Energies -800.327436 Eh
Sum of electronic and thermal Energies -800.311482 Eh
Sum of electronic and thermal Enthalpies -800.310538 Eh
Sum of electronic and thermal Free Energies -800.372830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9858 -0.3922 0.0114 2.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7357 -111.5523 -117.1737 6.8057 0.0023 0.0307

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